#------------------------------------------------------------------------------
#$Date: 2025-07-06 18:53:26 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300813 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/83/7718396.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7718396
loop_
_publ_author_name
'Wang, Xuelian'
'Zeng, Zhaopeng'
'Li, Mengyuan'
'Zhang, Shuman'
'Qin, Xuhui'
'Cen, Peipei'
'Ding, Runmei'
'Tian, Danian'
'Liu, Xiangyu'
_publ_section_title
;
 A difunctional Dy(III) complex exhibiting single-molecule magnet
 behaviour and fluorescent cellular imaging.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7049
_journal_page_last               7055
_journal_paper_doi               10.1039/d5dt00559k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C58 H30 Dy F9 N6 O6'
_chemical_formula_sum            'C58 H30 Dy F12 N6 O3'
_chemical_formula_weight         1249.38
_chemical_melting_point          300
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-12-29
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2024-12-12 deposited with the CCDC.	2025-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.896(5)
_cell_angle_beta                 96.293(5)
_cell_angle_gamma                115.040(5)
_cell_formula_units_Z            2
_cell_length_a                   10.4259(16)
_cell_length_b                   11.4821(19)
_cell_length_c                   24.012(4)
_cell_measurement_reflns_used    9372
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.50
_cell_measurement_theta_min      2.17
_cell_volume                     2582.5(7)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            105771
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_min         2.174
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.543
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_F_000             1236
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
_refine_diff_density_max         0.994
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         11815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0471P)²+2.0193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0925
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10144
_reflns_number_total             11815
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00559k2.cif
_cod_data_source_block           mo_hzx10_0m_a
_cod_depositor_comments          'Adding full bibliography for 7718396.cif.'
_cod_database_code               7718396
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14),
 C16(H16), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C28(H28),
  C30(H30), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41),
 C42(H42), C43(H43), C44(H44), C45(H45), C49(H49), C50(H50), C51(H51)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4300(4) 0.0974(3) 0.22506(16) 0.0567(8) Uani 1 1 d . . . . .
C2 C 0.4131(5) -0.0291(4) 0.2500(2) 0.0762(11) Uani 1 1 d . . . . .
C3 C 0.3367(4) 0.0930(3) 0.17874(15) 0.0569(8) Uani 1 1 d . . . . .
H3 H 0.260646 0.014966 0.165692 0.068 Uiso 1 1 calc R U . . .
C4 C 0.3554(3) 0.2057(3) 0.15081(14) 0.0503(7) Uani 1 1 d . . . . .
C5 C 0.2482(4) 0.2050(3) 0.10396(14) 0.0538(7) Uani 1 1 d . . . . .
C6 C 0.1122(4) 0.1108(4) 0.09558(15) 0.0586(8) Uani 1 1 d . . . . .
H6 H 0.086632 0.039913 0.117299 0.070 Uiso 1 1 calc R U . . .
C7 C 0.0082(4) 0.1192(4) 0.05391(15) 0.0638(9) Uani 1 1 d . . . . .
C8 C -0.1336(4) 0.0223(5) 0.04491(18) 0.0773(12) Uani 1 1 d . . . . .
H8 H -0.160750 -0.049554 0.066014 0.093 Uiso 1 1 calc R U . . .
C9 C -0.2305(5) 0.0346(6) 0.0052(2) 0.0931(16) Uani 1 1 d . . . . .
H9 H -0.323444 -0.029634 -0.001208 0.112 Uiso 1 1 calc R U . . .
C10 C -0.1905(6) 0.1431(7) -0.0258(2) 0.0989(17) Uani 1 1 d . . . . .
H10 H -0.257983 0.150466 -0.052426 0.119 Uiso 1 1 calc R U . . .
C11 C -0.0565(6) 0.2378(6) -0.0183(2) 0.0917(15) Uani 1 1 d . . . . .
H11 H -0.032979 0.309541 -0.039359 0.110 Uiso 1 1 calc R U . . .
C12 C 0.0492(4) 0.2280(5) 0.02210(16) 0.0704(10) Uani 1 1 d . . . . .
C13 C 0.1911(5) 0.3222(5) 0.03043(17) 0.0783(11) Uani 1 1 d . . . . .
H13 H 0.218890 0.392535 0.008417 0.094 Uiso 1 1 calc R U . . .
C14 C 0.2886(4) 0.3120(4) 0.07025(16) 0.0651(9) Uani 1 1 d . . . . .
H14 H 0.381981 0.375420 0.075372 0.078 Uiso 1 1 calc R U . . .
C15 C 0.6892(3) 0.4339(3) 0.38713(14) 0.0526(7) Uani 1 1 d . . . . .
C16 C 0.7594(4) 0.5703(3) 0.39245(15) 0.0587(8) Uani 1 1 d . . . . .
H16 H 0.823555 0.611324 0.424322 0.070 Uiso 1 1 calc R U . . .
C17 C 0.7346(4) 0.6434(3) 0.35152(15) 0.0548(8) Uani 1 1 d . . . . .
C18 C 0.8009(6) 0.7892(4) 0.3629(2) 0.0823(13) Uani 1 1 d . . . . .
C19 C 0.7169(4) 0.3558(4) 0.43199(15) 0.0578(8) Uani 1 1 d . . . . .
C20 C 0.6640(4) 0.2271(4) 0.42106(17) 0.0678(10) Uani 1 1 d . . . . .
H20 H 0.613062 0.190726 0.386079 0.081 Uiso 1 1 calc R U . . .
C21 C 0.6843(5) 0.1455(4) 0.46190(19) 0.0738(10) Uani 1 1 d . . . . .
C22 C 0.6270(6) 0.0125(5) 0.4505(2) 0.0960(15) Uani 1 1 d . . . . .
H22 H 0.578068 -0.024539 0.415308 0.115 Uiso 1 1 calc R U . . .
C23 C 0.6436(8) -0.0633(6) 0.4917(3) 0.120(2) Uani 1 1 d . . . . .
H23 H 0.605574 -0.152183 0.484534 0.144 Uiso 1 1 calc R U . . .
C24 C 0.7183(8) -0.0067(7) 0.5449(3) 0.121(2) Uani 1 1 d . . . . .
H24 H 0.728391 -0.059323 0.572410 0.145 Uiso 1 1 calc R U . . .
C25 C 0.7747(7) 0.1199(6) 0.5566(2) 0.1047(18) Uani 1 1 d . . . . .
H25 H 0.823216 0.154481 0.592130 0.126 Uiso 1 1 calc R U . . .
C26 C 0.7611(5) 0.2049(5) 0.51442(17) 0.0745(11) Uani 1 1 d . . . . .
C27 C 0.8175(5) 0.3350(5) 0.52485(19) 0.0848(13) Uani 1 1 d . . . . .
H27 H 0.870237 0.372529 0.559403 0.102 Uiso 1 1 calc R U . . .
C28 C 0.7969(5) 0.4105(5) 0.48481(17) 0.0734(11) Uani 1 1 d . . . . .
H28 H 0.836031 0.499259 0.492377 0.088 Uiso 1 1 calc R U . . .
C29 C 0.8486(4) 0.6301(3) 0.20037(14) 0.0560(8) Uani 1 1 d . . . . .
C30 C 0.9551(4) 0.6206(3) 0.23588(15) 0.0575(8) Uani 1 1 d . . . . .
H30 H 1.047476 0.685427 0.237990 0.069 Uiso 1 1 calc R U . . .
C31 C 0.9286(3) 0.5149(3) 0.26941(14) 0.0483(7) Uani 1 1 d . . . . .
C32 C 0.8885(5) 0.7455(5) 0.1642(2) 0.0883(15) Uani 1 1 d . . . . .
C33 C 1.0473(3) 0.5048(3) 0.30681(14) 0.0497(7) Uani 1 1 d . . . . .
C34 C 1.0112(4) 0.4053(3) 0.34165(15) 0.0539(7) Uani 1 1 d . . . . .
H34 H 0.915973 0.347332 0.340705 0.065 Uiso 1 1 calc R U . . .
C35 C 1.1166(4) 0.3894(4) 0.37904(15) 0.0564(8) Uani 1 1 d . . . . .
C36 C 1.0818(5) 0.2892(4) 0.41618(17) 0.0700(10) Uani 1 1 d . . . . .
H36 H 0.986963 0.231732 0.416746 0.084 Uiso 1 1 calc R U . . .
C37 C 1.1870(6) 0.2764(5) 0.45127(18) 0.0830(13) Uani 1 1 d . . . . .
H37 H 1.163025 0.210098 0.475482 0.100 Uiso 1 1 calc R U . . .
C38 C 1.3299(6) 0.3621(6) 0.4510(2) 0.0893(14) Uani 1 1 d . . . . .
H38 H 1.400335 0.352176 0.475071 0.107 Uiso 1 1 calc R U . . .
C39 C 1.3671(5) 0.4595(5) 0.41621(19) 0.0786(12) Uani 1 1 d . . . . .
H39 H 1.462826 0.515644 0.416583 0.094 Uiso 1 1 calc R U . . .
C40 C 1.2617(4) 0.4771(4) 0.37905(16) 0.0625(9) Uani 1 1 d . . . . .
C41 C 1.2965(4) 0.5780(4) 0.34260(17) 0.0660(9) Uani 1 1 d . . . . .
H41 H 1.391546 0.635421 0.342293 0.079 Uiso 1 1 calc R U . . .
C42 C 1.1930(4) 0.5925(4) 0.30790(16) 0.0594(8) Uani 1 1 d . . . . .
H42 H 1.217821 0.660527 0.284598 0.071 Uiso 1 1 calc R U . . .
C43 C 0.4598(4) 0.6245(3) 0.18607(18) 0.0645(9) Uani 1 1 d . . . . .
H43 H 0.556702 0.679363 0.191949 0.077 Uiso 1 1 calc R U . . .
C44 C 0.3703(4) 0.6599(4) 0.14976(19) 0.0733(11) Uani 1 1 d . . . . .
H44 H 0.407278 0.736694 0.132134 0.088 Uiso 1 1 calc R U . . .
C45 C 0.2289(4) 0.5811(3) 0.14053(17) 0.0654(9) Uani 1 1 d . . . . .
H45 H 0.168015 0.602555 0.116032 0.078 Uiso 1 1 calc R U . . .
C46 C 0.1751(3) 0.4669(3) 0.16821(14) 0.0508(7) Uani 1 1 d . . . . .
C47 C 0.2717(3) 0.4398(3) 0.20494(13) 0.0463(6) Uani 1 1 d . . . . .
C48 C 0.2214(3) 0.3259(3) 0.23672(12) 0.0440(6) Uani 1 1 d . . . . .
C49 C 0.2745(4) 0.2085(3) 0.30489(15) 0.0551(8) Uani 1 1 d . . . . .
H49 H 0.341042 0.197347 0.330663 0.066 Uiso 1 1 calc R U . . .
C50 C 0.1326(4) 0.1209(3) 0.30188(16) 0.0629(9) Uani 1 1 d . . . . .
H50 H 0.105359 0.053587 0.325548 0.075 Uiso 1 1 calc R U . . .
C51 C 0.0334(4) 0.1344(3) 0.26393(16) 0.0597(8) Uani 1 1 d . . . . .
H51 H -0.061615 0.074469 0.260304 0.072 Uiso 1 1 calc R U . . .
C52 C 0.0767(3) 0.2399(3) 0.23040(13) 0.0488(7) Uani 1 1 d . . . . .
C53 C -0.0204(3) 0.2611(3) 0.18808(14) 0.0503(7) Uani 1 1 d . . . . .
C54 C 0.0265(3) 0.3738(3) 0.15890(14) 0.0521(7) Uani 1 1 d . . . . .
C55 C -0.1942(4) 0.3031(4) 0.10989(17) 0.0682(10) Uani 1 1 d . . . . .
C56 C -0.2379(4) 0.1880(4) 0.13651(16) 0.0642(9) Uani 1 1 d . . . . .
C57 C -0.2911(5) 0.3242(5) 0.0671(2) 0.0906(14) Uani 1 1 d . . . . .
C58 C -0.3758(4) 0.0814(5) 0.11940(19) 0.0777(12) Uani 1 1 d . . . . .
Dy1 Dy 0.57792(2) 0.41239(2) 0.25146(2) 0.04737(6) Uani 1 1 d . . . . .
F1 F 0.3855(6) -0.0316(3) 0.30188(16) 0.1525(17) Uani 1 1 d . . . . .
F2 F 0.5292(4) -0.0464(3) 0.2511(2) 0.1374(15) Uani 1 1 d . . . . .
F3 F 0.3125(3) -0.1335(2) 0.22222(15) 0.1129(11) Uani 1 1 d . . . . .
F4 F 0.8723(5) 0.8337(3) 0.41204(14) 0.1400(15) Uani 1 1 d . . . . .
F5 F 0.7038(6) 0.8316(4) 0.3588(3) 0.192(2) Uani 1 1 d . . . . .
F6 F 0.8826(7) 0.8469(3) 0.32775(19) 0.208(3) Uani 1 1 d . . . . .
F7 F 0.8426(6) 0.8268(4) 0.1809(2) 0.176(2) Uani 1 1 d . . . . .
F8 F 1.0216(3) 0.8034(5) 0.1592(2) 0.193(3) Uani 1 1 d . . . . .
F9 F 0.8258(5) 0.7143(5) 0.11316(16) 0.171(2) Uani 1 1 d . . . . .
N1 N 0.3203(3) 0.3078(2) 0.27277(11) 0.0479(6) Uani 1 1 d . . . . .
N2 N 0.4135(3) 0.5166(2) 0.21261(12) 0.0532(6) Uani 1 1 d . . . . .
N3 N -0.1530(3) 0.1676(3) 0.17646(13) 0.0588(7) Uani 1 1 d . . . . .
N4 N -0.0623(3) 0.3967(3) 0.12037(14) 0.0640(8) Uani 1 1 d . . . . .
N5 N -0.4803(4) -0.0038(5) 0.1048(2) 0.1012(14) Uani 1 1 d . . . . .
N6 N -0.3654(5) 0.3401(6) 0.0337(2) 0.1244(18) Uani 1 1 d . . . . .
O1 O 0.6003(3) 0.3735(2) 0.34530(10) 0.0586(6) Uani 1 1 d . . . . .
O2 O 0.6622(3) 0.6078(2) 0.30401(10) 0.0585(6) Uani 1 1 d . . . . .
O3 O 0.8063(2) 0.4263(2) 0.26937(11) 0.0607(6) Uani 1 1 d . . . . .
O4 O 0.7174(2) 0.5577(2) 0.19282(10) 0.0610(6) Uani 1 1 d . . . . .
O5 O 0.5305(3) 0.1941(2) 0.25168(11) 0.0605(6) Uani 1 1 d . . . . .
O6 O 0.4604(2) 0.3129(2) 0.16480(10) 0.0551(5) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 C1 C2 118.5(3) . . ?
O5 C1 C2 112.6(3) . . ?
O5 C1 C3 128.9(3) . . ?
F1 C2 C1 111.5(4) . . ?
F1 C2 F3 107.2(4) . . ?
F2 C2 C1 111.9(4) . . ?
F2 C2 F1 106.3(4) . . ?
F2 C2 F3 104.6(4) . . ?
F3 C2 C1 114.8(4) . . ?
C1 C3 H3 119.6 . . ?
C1 C3 C4 120.9(3) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 121.5(3) . . ?
O6 C4 C3 122.5(3) . . ?
O6 C4 C5 116.1(3) . . ?
C6 C5 C4 122.2(3) . . ?
C6 C5 C14 119.8(3) . . ?
C14 C5 C4 117.8(3) . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.0(4) . . ?
C7 C6 H6 119.5 . . ?
C8 C7 C6 121.6(4) . . ?
C12 C7 C6 118.3(3) . . ?
C12 C7 C8 120.1(4) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.9(5) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.1(5) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.8(5) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.1(5) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C11 118.0(4) . . ?
C13 C12 C7 119.6(4) . . ?
C13 C12 C11 122.3(5) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(4) . . ?
C14 C13 H13 119.5 . . ?
C5 C14 H14 119.9 . . ?
C13 C14 C5 120.3(4) . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C19 120.8(3) . . ?
O1 C15 C16 122.0(3) . . ?
O1 C15 C19 117.1(3) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.4(3) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C18 118.5(3) . . ?
O2 C17 C16 129.3(3) . . ?
O2 C17 C18 112.2(3) . . ?
F4 C18 C17 116.2(4) . . ?
F5 C18 C17 110.9(4) . . ?
F5 C18 F4 104.7(5) . . ?
F6 C18 C17 112.4(4) . . ?
F6 C18 F4 106.6(5) . . ?
F6 C18 F5 105.2(5) . . ?
C20 C19 C15 118.1(3) . . ?
C20 C19 C28 118.8(4) . . ?
C28 C19 C15 123.1(4) . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.5(4) . . ?
C21 C20 H20 119.2 . . ?
C22 C21 C20 121.0(4) . . ?
C22 C21 C26 121.8(4) . . ?
C26 C21 C20 117.1(4) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.3(5) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.1(6) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.7(5) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.5(6) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 116.6(5) . . ?
C27 C26 C21 121.2(4) . . ?
C27 C26 C25 122.2(5) . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(4) . . ?
C28 C27 H27 119.9 . . ?
C19 C28 H28 119.5 . . ?
C27 C28 C19 121.0(4) . . ?
C27 C28 H28 119.5 . . ?
C30 C29 C32 118.0(3) . . ?
O4 C29 C30 129.6(3) . . ?
O4 C29 C32 112.4(3) . . ?
C29 C30 H30 119.1 . . ?
C29 C30 C31 121.7(3) . . ?
C31 C30 H30 119.1 . . ?
C30 C31 C33 120.8(3) . . ?
O3 C31 C30 122.1(3) . . ?
O3 C31 C33 117.1(3) . . ?
F7 C32 C29 111.8(4) . . ?
F8 C32 C29 114.6(4) . . ?
F8 C32 F7 110.3(6) . . ?
F8 C32 F9 104.6(5) . . ?
F9 C32 C29 112.7(4) . . ?
F9 C32 F7 101.9(5) . . ?
C34 C33 C31 117.3(3) . . ?
C34 C33 C42 119.4(3) . . ?
C42 C33 C31 123.4(3) . . ?
C33 C34 H34 119.5 . . ?
C33 C34 C35 121.1(3) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 C40 118.7(3) . . ?
C36 C35 C34 122.2(3) . . ?
C36 C35 C40 119.2(3) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.4(4) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.5(4) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.7(4) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 119.6 . . ?
C38 C39 C40 120.9(4) . . ?
C40 C39 H39 119.6 . . ?
C35 C40 C39 118.3(4) . . ?
C41 C40 C35 119.3(3) . . ?
C41 C40 C39 122.3(4) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.8(3) . . ?
C42 C41 H41 119.6 . . ?
C33 C42 H42 119.6 . . ?
C41 C42 C33 120.7(4) . . ?
C41 C42 H42 119.6 . . ?
C44 C43 H43 118.4 . . ?
N2 C43 H43 118.4 . . ?
N2 C43 C44 123.3(3) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 C43 119.2(3) . . ?
C45 C44 H44 120.4 . . ?
C44 C45 H45 120.3 . . ?
C44 C45 C46 119.4(3) . . ?
C46 C45 H45 120.3 . . ?
C45 C46 C47 117.8(3) . . ?
C45 C46 C54 123.2(3) . . ?
C47 C46 C54 119.0(3) . . ?
C46 C47 C48 120.3(3) . . ?
N2 C47 C46 122.6(3) . . ?
N2 C47 C48 117.1(3) . . ?
C52 C48 C47 120.7(3) . . ?
N1 C48 C47 117.1(3) . . ?
N1 C48 C52 122.1(3) . . ?
C50 C49 H49 118.3 . . ?
N1 C49 H49 118.3 . . ?
N1 C49 C50 123.3(3) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 C49 119.4(3) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 H51 120.5 . . ?
C50 C51 C52 119.1(3) . . ?
C52 C51 H51 120.5 . . ?
C48 C52 C51 118.2(3) . . ?
C48 C52 C53 118.7(3) . . ?
C51 C52 C53 123.1(3) . . ?
C54 C53 C52 120.5(3) . . ?
N3 C53 C52 117.7(3) . . ?
N3 C53 C54 121.7(3) . . ?
C53 C54 C46 120.3(3) . . ?
N4 C54 C46 118.1(3) . . ?
N4 C54 C53 121.5(3) . . ?
C56 C55 C57 120.8(4) . . ?
N4 C55 C56 122.5(3) . . ?
N4 C55 C57 116.6(4) . . ?
C55 C56 C58 121.4(4) . . ?
N3 C56 C55 122.0(3) . . ?
N3 C56 C58 116.5(4) . . ?
N6 C57 C55 179.4(7) . . ?
N5 C58 C56 177.0(5) . . ?
N1 Dy1 N2 63.14(8) . . ?
O1 Dy1 N1 76.55(8) . . ?
O1 Dy1 N2 121.10(9) . . ?
O1 Dy1 O2 71.84(8) . . ?
O1 Dy1 O4 136.26(8) . . ?
O1 Dy1 O5 75.21(9) . . ?
O2 Dy1 N1 100.53(9) . . ?
O2 Dy1 N2 75.33(8) . . ?
O2 Dy1 O5 146.45(8) . . ?
O3 Dy1 N1 147.65(8) . . ?
O3 Dy1 N2 148.17(8) . . ?
O3 Dy1 O1 76.06(9) . . ?
O3 Dy1 O2 86.96(9) . . ?
O3 Dy1 O4 72.15(8) . . ?
O3 Dy1 O5 79.10(8) . . ?
O4 Dy1 N1 140.16(8) . . ?
O4 Dy1 N2 78.17(9) . . ?
O4 Dy1 O2 77.17(9) . . ?
O4 Dy1 O5 125.55(10) . . ?
O5 Dy1 N1 77.54(9) . . ?
O5 Dy1 N2 129.10(8) . . ?
O6 Dy1 N1 79.20(8) . . ?
O6 Dy1 N2 70.64(9) . . ?
O6 Dy1 O1 142.07(8) . . ?
O6 Dy1 O2 141.83(8) . . ?
O6 Dy1 O3 113.78(9) . . ?
O6 Dy1 O4 79.39(8) . . ?
O6 Dy1 O5 71.36(8) . . ?
C48 N1 Dy1 117.01(19) . . ?
C49 N1 C48 117.8(3) . . ?
C49 N1 Dy1 121.7(2) . . ?
C43 N2 C47 117.6(3) . . ?
C43 N2 Dy1 123.0(2) . . ?
C47 N2 Dy1 116.67(19) . . ?
C56 N3 C53 116.4(3) . . ?
C55 N4 C54 115.7(3) . . ?
C15 O1 Dy1 133.7(2) . . ?
C17 O2 Dy1 130.4(2) . . ?
C31 O3 Dy1 134.5(2) . . ?
C29 O4 Dy1 129.4(2) . . ?
C1 O5 Dy1 130.0(2) . . ?
C4 O6 Dy1 131.8(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.527(5) . ?
C1 C3 1.380(5) . ?
C1 O5 1.260(4) . ?
C2 F1 1.306(6) . ?
C2 F2 1.305(5) . ?
C2 F3 1.320(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.416(5) . ?
C4 C5 1.493(5) . ?
C4 O6 1.262(4) . ?
C5 C6 1.362(5) . ?
C5 C14 1.418(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.428(5) . ?
C7 C8 1.414(5) . ?
C7 C12 1.406(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.366(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.391(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.349(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.429(6) . ?
C12 C13 1.404(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.361(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.417(5) . ?
C15 C19 1.493(5) . ?
C15 O1 1.257(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.375(5) . ?
C17 C18 1.524(5) . ?
C17 O2 1.254(4) . ?
C18 F4 1.294(5) . ?
C18 F5 1.292(7) . ?
C18 F6 1.254(6) . ?
C19 C20 1.351(5) . ?
C19 C28 1.413(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.426(5) . ?
C21 C22 1.395(7) . ?
C21 C26 1.410(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.373(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.409(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.330(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.454(6) . ?
C26 C27 1.361(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.364(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.368(5) . ?
C29 C32 1.527(5) . ?
C29 O4 1.254(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.412(5) . ?
C31 C33 1.494(4) . ?
C31 O3 1.249(4) . ?
C32 F7 1.293(7) . ?
C32 F8 1.280(5) . ?
C32 F9 1.292(6) . ?
C33 C34 1.372(5) . ?
C33 C42 1.420(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.416(5) . ?
C35 C36 1.414(5) . ?
C35 C40 1.418(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.368(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.397(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.354(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.423(5) . ?
C40 C41 1.409(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.358(5) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.396(5) . ?
C43 N2 1.327(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.354(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.401(5) . ?
C46 C47 1.402(4) . ?
C46 C54 1.452(5) . ?
C47 C48 1.452(4) . ?
C47 N2 1.352(4) . ?
C48 C52 1.399(4) . ?
C48 N1 1.359(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.385(5) . ?
C49 N1 1.330(4) . ?
C50 H50 0.9300 . ?
C50 C51 1.363(5) . ?
C51 H51 0.9300 . ?
C51 C52 1.403(5) . ?
C52 C53 1.451(5) . ?
C53 C54 1.405(5) . ?
C53 N3 1.339(4) . ?
C54 N4 1.345(4) . ?
C55 C56 1.394(6) . ?
C55 C57 1.457(6) . ?
C55 N4 1.332(5) . ?
C56 C58 1.449(5) . ?
C56 N3 1.324(5) . ?
C57 N6 1.125(6) . ?
C58 N5 1.127(5) . ?
Dy1 N1 2.551(3) . ?
Dy1 N2 2.581(3) . ?
Dy1 O1 2.310(2) . ?
Dy1 O2 2.323(2) . ?
Dy1 O3 2.309(2) . ?
Dy1 O4 2.313(2) . ?
Dy1 O5 2.340(2) . ?
Dy1 O6 2.306(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C3 C4 C5 -174.3(3) . . . . ?
C1 C3 C4 O6 3.6(5) . . . . ?
C2 C1 C3 C4 -174.2(4) . . . . ?
C2 C1 O5 Dy1 -162.5(3) . . . . ?
C3 C1 C2 F1 -118.7(5) . . . . ?
C3 C1 C2 F2 122.3(4) . . . . ?
C3 C1 C2 F3 3.4(6) . . . . ?
C3 C1 O5 Dy1 16.4(6) . . . . ?
C3 C4 C5 C6 18.5(5) . . . . ?
C3 C4 C5 C14 -166.3(3) . . . . ?
C3 C4 O6 Dy1 -39.1(5) . . . . ?
C4 C5 C6 C7 173.8(3) . . . . ?
C4 C5 C14 C13 -173.8(4) . . . . ?
C5 C4 O6 Dy1 139.0(2) . . . . ?
C5 C6 C7 C8 -179.7(3) . . . . ?
C5 C6 C7 C12 -0.7(5) . . . . ?
C6 C5 C14 C13 1.4(6) . . . . ?
C6 C7 C8 C9 179.1(4) . . . . ?
C6 C7 C12 C11 -178.0(4) . . . . ?
C6 C7 C12 C13 2.5(6) . . . . ?
C7 C8 C9 C10 -1.0(7) . . . . ?
C7 C12 C13 C14 -2.3(7) . . . . ?
C8 C7 C12 C11 1.0(6) . . . . ?
C8 C7 C12 C13 -178.5(4) . . . . ?
C8 C9 C10 C11 0.7(8) . . . . ?
C9 C10 C11 C12 0.5(8) . . . . ?
C10 C11 C12 C7 -1.3(7) . . . . ?
C10 C11 C12 C13 178.2(5) . . . . ?
C11 C12 C13 C14 178.2(4) . . . . ?
C12 C7 C8 C9 0.1(6) . . . . ?
C12 C13 C14 C5 0.4(7) . . . . ?
C14 C5 C6 C7 -1.2(5) . . . . ?
C15 C16 C17 C18 173.3(4) . . . . ?
C15 C16 C17 O2 -6.4(6) . . . . ?
C15 C19 C20 C21 -179.2(3) . . . . ?
C15 C19 C28 C27 178.9(4) . . . . ?
C16 C15 C19 C20 -170.3(3) . . . . ?
C16 C15 C19 C28 9.0(5) . . . . ?
C16 C15 O1 Dy1 32.5(5) . . . . ?
C16 C17 C18 F4 -2.7(7) . . . . ?
C16 C17 C18 F5 -122.1(5) . . . . ?
C16 C17 C18 F6 120.5(6) . . . . ?
C16 C17 O2 Dy1 -16.4(6) . . . . ?
C18 C17 O2 Dy1 163.9(3) . . . . ?
C19 C15 C16 C17 -179.9(3) . . . . ?
C19 C15 O1 Dy1 -148.5(2) . . . . ?
C19 C20 C21 C22 178.9(4) . . . . ?
C19 C20 C21 C26 0.5(6) . . . . ?
C20 C19 C28 C27 -1.8(6) . . . . ?
C20 C21 C22 C23 -177.2(5) . . . . ?
C20 C21 C26 C25 176.9(4) . . . . ?
C20 C21 C26 C27 -2.2(6) . . . . ?
C21 C22 C23 C24 -0.2(10) . . . . ?
C21 C26 C27 C28 1.9(7) . . . . ?
C22 C21 C26 C25 -1.4(7) . . . . ?
C22 C21 C26 C27 179.4(5) . . . . ?
C22 C23 C24 C25 -0.3(11) . . . . ?
C23 C24 C25 C26 -0.1(10) . . . . ?
C24 C25 C26 C21 1.0(8) . . . . ?
C24 C25 C26 C27 -179.9(6) . . . . ?
C25 C26 C27 C28 -177.2(5) . . . . ?
C26 C21 C22 C23 1.1(8) . . . . ?
C26 C27 C28 C19 0.1(7) . . . . ?
C28 C19 C20 C21 1.4(6) . . . . ?
C29 C30 C31 C33 178.4(3) . . . . ?
C29 C30 C31 O3 -1.7(6) . . . . ?
C30 C29 C32 F7 -108.5(5) . . . . ?
C30 C29 C32 F8 18.0(8) . . . . ?
C30 C29 C32 F9 137.4(5) . . . . ?
C30 C29 O4 Dy1 21.5(6) . . . . ?
C30 C31 C33 C34 174.5(3) . . . . ?
C30 C31 C33 C42 -5.3(5) . . . . ?
C30 C31 O3 Dy1 -27.0(5) . . . . ?
C31 C33 C34 C35 -179.1(3) . . . . ?
C31 C33 C42 C41 -179.6(3) . . . . ?
C32 C29 C30 C31 -177.8(4) . . . . ?
C32 C29 O4 Dy1 -157.4(3) . . . . ?
C33 C31 O3 Dy1 152.9(2) . . . . ?
C33 C34 C35 C36 178.7(3) . . . . ?
C33 C34 C35 C40 -1.3(5) . . . . ?
C34 C33 C42 C41 0.6(5) . . . . ?
C34 C35 C36 C37 179.4(4) . . . . ?
C34 C35 C40 C39 -179.2(3) . . . . ?
C34 C35 C40 C41 0.8(5) . . . . ?
C35 C36 C37 C38 0.1(7) . . . . ?
C35 C40 C41 C42 0.4(6) . . . . ?
C36 C35 C40 C39 0.8(5) . . . . ?
C36 C35 C40 C41 -179.2(4) . . . . ?
C36 C37 C38 C39 0.1(7) . . . . ?
C37 C38 C39 C40 0.1(7) . . . . ?
C38 C39 C40 C35 -0.5(6) . . . . ?
C38 C39 C40 C41 179.5(4) . . . . ?
C39 C40 C41 C42 -179.6(4) . . . . ?
C40 C35 C36 C37 -0.6(6) . . . . ?
C40 C41 C42 C33 -1.1(6) . . . . ?
C42 C33 C34 C35 0.6(5) . . . . ?
C43 C44 C45 C46 1.0(7) . . . . ?
C44 C43 N2 C47 -2.0(6) . . . . ?
C44 C43 N2 Dy1 158.6(3) . . . . ?
C44 C45 C46 C47 0.4(6) . . . . ?
C44 C45 C46 C54 -177.0(4) . . . . ?
C45 C46 C47 C48 177.2(3) . . . . ?
C45 C46 C47 N2 -2.7(5) . . . . ?
C45 C46 C54 C53 -180.0(3) . . . . ?
C45 C46 C54 N4 2.4(5) . . . . ?
C46 C47 C48 C52 1.4(5) . . . . ?
C46 C47 C48 N1 -178.1(3) . . . . ?
C46 C47 N2 C43 3.5(5) . . . . ?
C46 C47 N2 Dy1 -158.4(2) . . . . ?
C46 C54 N4 C55 174.3(3) . . . . ?
C47 C46 C54 C53 2.6(5) . . . . ?
C47 C46 C54 N4 -175.0(3) . . . . ?
C47 C48 C52 C51 -177.4(3) . . . . ?
C47 C48 C52 C53 5.0(4) . . . . ?
C47 C48 N1 C49 175.6(3) . . . . ?
C47 C48 N1 Dy1 -24.9(3) . . . . ?
C48 C47 N2 C43 -176.5(3) . . . . ?
C48 C47 N2 Dy1 21.7(4) . . . . ?
C48 C52 C53 C54 -7.7(5) . . . . ?
C48 C52 C53 N3 169.6(3) . . . . ?
C49 C50 C51 C52 -2.6(6) . . . . ?
C50 C49 N1 C48 2.3(5) . . . . ?
C50 C49 N1 Dy1 -156.0(3) . . . . ?
C50 C51 C52 C48 1.3(5) . . . . ?
C50 C51 C52 C53 178.7(3) . . . . ?
C51 C52 C53 C54 174.9(3) . . . . ?
C51 C52 C53 N3 -7.9(5) . . . . ?
C52 C48 N1 C49 -3.8(5) . . . . ?
C52 C48 N1 Dy1 155.7(2) . . . . ?
C52 C53 C54 C46 3.9(5) . . . . ?
C52 C53 C54 N4 -178.6(3) . . . . ?
C52 C53 N3 C56 -178.1(3) . . . . ?
C53 C54 N4 C55 -3.3(5) . . . . ?
C54 C46 C47 C48 -5.2(5) . . . . ?
C54 C46 C47 N2 174.8(3) . . . . ?
C54 C53 N3 C56 -0.8(5) . . . . ?
C55 C56 N3 C53 -3.1(5) . . . . ?
C56 C55 N4 C54 -0.6(6) . . . . ?
C57 C55 C56 C58 5.4(6) . . . . ?
C57 C55 C56 N3 -178.4(4) . . . . ?
C57 C55 N4 C54 -178.3(4) . . . . ?
C58 C56 N3 C53 173.3(3) . . . . ?
N1 C48 C52 C51 2.0(5) . . . . ?
N1 C48 C52 C53 -175.6(3) . . . . ?
N1 C49 C50 C51 0.8(6) . . . . ?
N2 C43 C44 C45 -0.2(7) . . . . ?
N2 C47 C48 C52 -178.7(3) . . . . ?
N2 C47 C48 N1 1.9(4) . . . . ?
N3 C53 C54 C46 -173.3(3) . . . . ?
N3 C53 C54 N4 4.3(5) . . . . ?
N4 C55 C56 C58 -172.1(4) . . . . ?
N4 C55 C56 N3 4.1(6) . . . . ?
O1 C15 C16 C17 -0.8(6) . . . . ?
O1 C15 C19 C20 10.6(5) . . . . ?
O1 C15 C19 C28 -170.1(3) . . . . ?
O2 C17 C18 F4 177.1(5) . . . . ?
O2 C17 C18 F5 57.7(6) . . . . ?
O2 C17 C18 F6 -59.8(6) . . . . ?
O3 C31 C33 C34 -5.4(5) . . . . ?
O3 C31 C33 C42 174.8(3) . . . . ?
O4 C29 C30 C31 3.4(7) . . . . ?
O4 C29 C32 F7 70.5(6) . . . . ?
O4 C29 C32 F8 -163.0(5) . . . . ?
O4 C29 C32 F9 -43.5(6) . . . . ?
O5 C1 C2 F1 60.4(5) . . . . ?
O5 C1 C2 F2 -58.6(5) . . . . ?
O5 C1 C2 F3 -177.5(4) . . . . ?
O5 C1 C3 C4 6.9(6) . . . . ?
O6 C4 C5 C6 -159.6(3) . . . . ?
O6 C4 C5 C14 15.6(5) . . . . ?
